[(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C32H35F2N3O3 — CID 118757303

About [(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 118757303) has the molecular formula C32H35F2N3O3 and a molecular weight of 547.65 g/mol. Its IUPAC name is [(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

• Compound Name: [(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
• PubChem CID: 118757303
• Molecular Formula: C32H35F2N3O3
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.26
• IUPAC Name: [(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
• SMILES: COc1cc2c(cc1OC)CN(C(=O)[C@@H]1C[C@@H](NCc3ccc(F)c(F)c3)CN1C/C=C/c1ccccc1)CC2
• InChI: InChI=1S/C32H35F2N3O3/c1-39-30-16-24-12-14-37(20-25(24)17-31(30)40-2)32(38)29-18-26(35-19-23-10-11-27(33)28(34)15-23)21-36(29)13-6-9-22-7-4-3-5-8-22/h3-11,15-17,26,29,35H,12-14,18-21H2,1-2H3/b9-6+/t26-,29+/m1/s1
• InChIKey: DUEWSZPOZLWAAJ-IDZPSOTCSA-N
• XLogP: 4.81
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The IUPAC name of [(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 118757303) is [(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

What is the SMILES notation for [(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The canonical SMILES for [(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)[C@@H]1C[C@@H](NCc3ccc(F)c(F)c3)CN1C/C=C/c1ccccc1)CC2.

What is the InChIKey of [(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

The InChIKey is DUEWSZPOZLWAAJ-IDZPSOTCSA-N. The full InChI is InChI=1S/C32H35F2N3O3/c1-39-30-16-24-12-14-37(20-25(24)17-31(30)40-2)32(38)29-18-26(35-19-23-10-11-27(33)28(34)15-23)21-36(29)13-6-9-22-7-4-3-5-8-22/h3-11,15-17,26,29,35H,12-14,18-21H2,1-2H3/b9-6+/t26-,29+/m1/s1.

What are the key properties of [(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone?

[(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 547.65 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4R)-4-[(3,4-difluorophenyl)methylamino]-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-2-yl]-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 118757303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).